N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 514611
• 分子式: C16H16ClN3O3
• 平均质量: 333.76954
• 单一同位素质量: 333.08801907
• SMILES: c1(noc(c1)C)C(=O)NC1CC(=O)N(Cc2c(Cl)cccc2)C1
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1Cl)NC(=O)c1noc(c1)C
• InChI: InChI=1S/C16H16ClN3O3/c1-10-6-14(19-23-10)16(22)18-12-7-15(21)20(9-12)8-11-4-2-3-5-13(11)17/h2-6,12H,7-9H2,1H3,(H,18,22)
• InChIKey: NGOABGKVPNDLMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-[1-(2-chlorobenzyl)-5-oxo-3-pyrrolidinyl]-5-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.528383
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5696846
• LogD (pH = 7.4): 1.5696819
• Log P: 1.5696847
• 摩尔折射率: 85.771 cm^3
• 极化性: 32.16542 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.53
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4